Roscherite Diffraction data computed using the structure from the paper listed below, along with the cell parameters refined from single crystal data of R070308 Fanfani L, Zanazzi P F, Zanzari A R Tschermaks Mineralogische und Petrographische Mitteilungen 24 (1977) 169-178 The crystal structure of a triclinic roscherite Note: B(3,3) changed from .00848 to .00488 to match reported Biso Locality: Foote Mine, North Carolina, USA CELL PARAMETERS: 15.9300 11.9110 6.7030 90.090 94.730 90.060 SPACE GROUP: C-1 ATOM X Y Z OCCUPANCY ISO(B) Fe 0.00000 0.00000 0.50000 0.420 1.510 Al 0.00000 0.00000 0.50000 0.130 1.510 Mn 0.00000 0.00000 0.50000 0.120 1.510 Ca 0.00100 0.26110 0.24590 1.000 0.960 Mn 0.17040 0.16200 -0.00780 0.980 0.820 Ca 0.17040 0.16200 -0.00780 0.010 0.820 Mg 0.17040 0.16200 -0.00780 0.010 0.820 Mn 0.17060 -0.15860 0.49860 0.980 0.870 Ca 0.17060 -0.15860 0.49860 0.010 0.870 Mg 0.17060 -0.15860 0.49860 0.010 0.870 Be 0.33050 0.17270 0.29650 1.000 0.860 Be 0.33320 -0.17620 -0.20090 1.000 0.850 P 0.18520 0.12050 0.47520 1.000 0.800 P 0.18610 -0.12070 -0.01820 1.000 0.770 P 0.00220 0.27610 0.74770 1.000 0.770 O 0.13780 0.01060 0.50430 1.000 1.070 O 0.14120 -0.00730 0.01000 1.000 1.160 O 0.27820 0.09600 0.43820 1.000 0.960 O 0.27980 -0.10120 -0.04760 1.000 1.000 O 0.14100 0.18590 0.30460 1.000 1.100 O 0.14170 -0.18710 -0.19420 1.000 1.050 O 0.18330 0.19220 0.67130 1.000 0.990 O 0.17950 -0.18870 0.17540 1.000 1.090 O 0.04060 0.20930 0.91950 1.000 1.190 O 0.03320 -0.19820 0.42860 1.000 1.190 O 0.06850 0.35200 0.66090 1.000 0.940 O 0.06700 -0.35170 0.17280 1.000 1.260 OH 0.30110 0.15870 0.06470 1.000 0.940 OH 0.30200 -0.16190 -0.43070 1.000 1.040 Wa 0.00030 0.04460 0.21570 1.000 1.400 Wa 0.09440 0.42090 0.23540 1.000 1.610 Wa 0.09440 -0.41940 -0.27680 1.000 1.570 X-RAY WAVELENGTH: 1.541838 BOUNDS ON TWO THETA: 5.0 90.0 LIMITS IMPOSED ON THE INDICES ARE: +/- 14 +/- 10 +/- 6 MAX. ABS. INTENSITY / VOLUME**2: 6.184371899 The INTENSITY cut off value is 1.00 2-THETA INTENSITY D-SPACING H K L 9.28 64.75 9.5330 -1 1 0 9.29 56.46 9.5222 1 1 0 11.15 7.16 7.9379 2 0 0 13.25 1.76 6.6802 0 0 1 14.88 100.00 5.9555 0 2 0 15.81 9.15 5.6041 -1 -1 1 15.83 1.91 5.5990 -1 1 1 16.59 4.98 5.3426 1 1 1 16.63 1.22 5.3323 -2 0 1 18.34 22.73 4.8382 -3 1 0 18.35 27.25 4.8340 3 1 0 19.96 1.99 4.4491 0 -2 1 19.99 11.31 4.4417 0 2 1 22.37 5.79 3.9737 -2 -2 1 22.39 1.77 3.9716 -2 2 1 23.49 2.99 3.7873 2 2 1 23.52 4.25 3.7820 3 1 1 26.47 11.22 3.3677 -1 -3 1 26.49 17.72 3.3644 -1 3 1 26.69 9.33 3.3401 0 0 2 26.93 1.42 3.3112 1 -3 1 26.98 3.12 3.3045 -4 2 0 27.01 3.17 3.3009 4 2 0 27.85 7.60 3.2030 -1 -1 2 27.87 6.64 3.2007 -1 1 2 28.08 38.32 3.1777 -3 3 0 28.11 41.54 3.1741 3 3 0 28.12 56.42 3.1736 -2 0 2 28.74 22.70 3.1058 1 -1 2 28.77 21.74 3.1030 1 1 2 29.10 16.80 3.0689 -5 1 0 29.11 13.59 3.0671 5 1 0 29.87 51.74 2.9917 2 0 2 30.01 8.99 2.9777 0 4 0 30.56 1.78 2.9251 -3 -3 1 30.67 3.68 2.9153 0 -2 2 30.71 4.12 2.9111 0 2 2 31.04 2.54 2.8809 4 2 1 31.38 11.10 2.8511 -3 -1 2 31.39 14.92 2.8501 -3 1 2 31.94 6.18 2.8021 -2 -2 2 31.97 3.11 2.7995 -2 2 2 32.09 32.93 2.7891 -2 4 0 32.12 34.05 2.7869 2 4 0 32.91 2.20 2.7215 0 -4 1 32.95 1.00 2.7181 0 4 1 33.07 7.16 2.7084 5 -1 1 33.10 3.18 2.7064 5 1 1 33.49 1.52 2.6754 2 -2 2 33.73 2.38 2.6574 3 -1 2 33.76 4.75 2.6552 3 1 2 33.88 59.01 2.6460 6 0 0 34.49 1.70 2.6004 -2 -4 1 34.51 3.58 2.5992 -2 4 1 35.19 1.42 2.5506 -1 -3 2 35.21 4.76 2.5491 2 -4 1 35.24 2.41 2.5470 -1 3 2 35.27 2.88 2.5446 2 4 1 35.91 4.26 2.5011 1 -3 2 35.97 4.17 2.4966 1 3 2 36.20 1.91 2.4811 -5 3 0 36.25 1.28 2.4783 5 3 0 36.56 3.51 2.4577 4 0 2 36.93 2.89 2.4339 -4 -2 2 36.95 1.74 2.4330 -4 2 2 37.17 10.35 2.4191 -6 2 0 37.20 9.33 2.4170 6 2 0 37.75 5.49 2.3832 -4 4 0 37.79 4.45 2.3805 4 4 0 38.11 5.15 2.3615 -3 -3 2 38.14 3.87 2.3597 -3 3 2 38.20 5.42 2.3562 -1 5 0 38.21 3.87 2.3554 1 5 0 39.53 4.25 2.2797 -4 4 1 39.54 1.52 2.2793 -4 -4 1 39.54 1.70 2.2792 5 -3 1 39.61 1.06 2.2755 5 3 1 40.43 8.83 2.2311 -1 -5 1 40.46 14.49 2.2295 -1 5 1 40.48 10.87 2.2284 -7 1 0 40.50 9.91 2.2275 7 1 0 40.55 7.60 2.2245 0 -4 2 40.62 10.95 2.2209 0 4 2 40.65 1.15 2.2195 6 2 1 40.81 2.10 2.2112 4 -4 1 40.89 4.30 2.2072 4 4 1 41.16 18.42 2.1931 -1 -1 3 41.18 8.90 2.1919 -1 1 3 41.55 1.72 2.1732 -3 5 0 41.56 2.07 2.1727 -2 -4 2 41.59 2.19 2.1713 3 5 0 41.77 4.43 2.1626 -6 0 2 42.14 1.84 2.1442 1 1 3 42.81 2.38 2.1125 2 -4 2 42.89 1.31 2.1085 2 4 2 43.41 2.20 2.0846 0 2 3 43.43 1.51 2.0835 -3 -1 3 43.85 5.42 2.0645 7 -1 1 43.88 8.22 2.0633 7 1 1 44.01 7.15 2.0575 -2 -2 3 44.05 4.14 2.0558 -2 2 3 44.05 2.25 2.0556 -5 -3 2 44.06 2.20 2.0551 -5 3 2 44.32 2.26 2.0438 3 5 1 44.57 2.16 2.0328 -6 -2 2 44.58 1.87 2.0327 -6 2 2 45.45 3.59 1.9955 6 0 2 45.66 5.92 1.9868 -4 -4 2 45.69 5.39 1.9858 -4 4 2 45.70 4.93 1.9852 0 6 0 45.72 1.64 1.9845 8 0 0 46.74 1.61 1.9434 -1 3 3 46.89 2.06 1.9376 -1 -5 2 46.96 1.59 1.9350 -1 5 2 46.99 3.42 1.9339 5 -3 2 47.07 4.48 1.9308 5 3 2 47.10 1.34 1.9297 -6 4 1 47.18 3.01 1.9264 -2 6 0 47.21 4.03 1.9253 2 6 0 47.54 3.10 1.9127 1 -3 3 47.68 2.29 1.9074 -4 2 3 48.06 1.06 1.8932 6 -2 2 48.12 1.29 1.8910 6 2 2 48.57 1.64 1.8743 -5 1 3 49.07 1.27 1.8565 -5 -5 1 49.26 1.14 1.8499 -8 -2 1 50.40 1.91 1.8105 5 -5 1 50.50 2.96 1.8074 5 5 1 50.86 2.64 1.7952 3 -5 2 50.97 2.79 1.7917 3 5 2 50.98 2.14 1.7912 4 -2 3 51.27 2.09 1.7818 0 4 3 51.44 3.14 1.7763 -4 6 0 51.47 1.24 1.7754 8 2 1 51.50 2.39 1.7746 4 6 0 51.60 10.72 1.7714 -8 0 2 51.76 1.59 1.7661 -2 -4 3 51.83 3.39 1.7639 -2 4 3 52.28 5.51 1.7499 -6 -4 2 52.28 6.75 1.7498 -6 4 2 52.43 1.53 1.7452 -9 1 0 52.45 1.67 1.7446 9 1 0 52.66 3.44 1.7380 5 -1 3 52.70 1.08 1.7370 5 1 3 53.35 1.60 1.7174 2 -4 3 53.67 6.97 1.7078 0 -6 2 53.75 5.64 1.7053 0 6 2 54.00 2.33 1.6980 -8 2 2 54.01 3.33 1.6978 -8 -2 2 54.21 1.44 1.6921 -1 7 0 54.22 1.07 1.6918 -5 -5 2 54.22 1.14 1.6917 1 7 0 54.98 14.43 1.6700 0 0 4 55.02 5.19 1.6690 -4 -4 3 55.07 2.49 1.6676 -4 4 3 55.27 1.23 1.6621 -2 0 4 55.38 3.74 1.6591 6 -4 2 55.48 4.34 1.6562 6 4 2 55.52 1.50 1.6552 9 1 1 55.63 9.62 1.6523 -8 4 0 55.69 8.57 1.6505 8 4 0 55.80 2.63 1.6474 8 0 2 55.93 4.69 1.6440 -1 -7 1 55.96 2.74 1.6431 -1 7 1 55.97 2.22 1.6430 -7 -1 3 56.23 2.09 1.6358 1 7 1 56.42 1.12 1.6309 1 1 4 56.46 1.84 1.6299 -8 4 1 56.57 1.08 1.6270 -1 5 3 57.11 4.81 1.6127 -9 3 0 57.17 4.92 1.6113 9 3 0 57.22 3.69 1.6099 1 -5 3 57.33 3.17 1.6070 1 5 3 57.56 1.30 1.6012 -9 1 2 58.05 2.94 1.5888 -6 6 0 58.06 1.97 1.5886 8 -2 2 58.10 1.75 1.5876 10 0 0 58.12 1.33 1.5871 8 2 2 58.12 2.85 1.5870 6 6 0 58.15 1.83 1.5865 4 4 3 58.39 1.46 1.5805 6 -2 3 58.44 2.07 1.5792 8 -4 1 58.53 1.17 1.5770 8 4 1 58.62 1.14 1.5747 7 -5 1 59.93 2.10 1.5435 3 -1 4 59.96 2.32 1.5427 3 1 4 60.48 1.40 1.5307 3 -5 3 60.66 1.32 1.5267 6 6 1 61.03 1.29 1.5183 -5 1 4 61.20 1.79 1.5144 7 1 3 61.40 1.11 1.5101 -7 -5 2 61.41 1.77 1.5099 -3 -3 4 61.47 2.27 1.5085 -3 3 4 62.00 3.26 1.4968 -9 3 2 62.01 1.82 1.4967 -8 -2 3 62.02 2.73 1.4965 -9 -3 2 62.64 1.27 1.4830 0 -6 3 62.69 1.44 1.4820 -10 0 2 63.13 2.25 1.4727 -3 -7 2 63.18 3.05 1.4717 -3 7 2 63.36 1.96 1.4680 -6 0 4 63.62 2.18 1.4625 -6 -6 2 63.63 1.64 1.4624 -6 6 2 64.13 3.29 1.4522 -2 -4 4 64.21 4.81 1.4505 -2 4 4 64.25 3.12 1.4498 3 -3 4 64.34 2.79 1.4480 3 3 4 64.51 2.03 1.4446 3 -7 2 64.64 2.44 1.4420 3 7 2 65.55 1.22 1.4242 2 8 1 65.78 1.25 1.4197 5 1 4 66.10 1.23 1.4136 2 4 4 66.36 2.11 1.4087 6 -6 2 66.50 1.50 1.4060 6 6 2 66.59 1.43 1.4043 -8 6 0 66.68 1.44 1.4026 8 6 0 68.37 1.55 1.3721 -8 4 3 68.92 7.47 1.3625 6 0 4 69.20 1.45 1.3575 -11 -1 2 69.42 2.48 1.3539 -1 -7 3 69.54 1.84 1.3519 -1 7 3 69.83 1.05 1.3470 -3 -5 4 70.09 1.51 1.3426 1 -7 3 70.22 1.90 1.3403 1 7 3 70.51 1.39 1.3356 4 4 4 70.93 1.71 1.3287 6 -2 4 71.00 1.27 1.3276 6 2 4 71.28 2.48 1.3230 12 0 0 71.34 1.10 1.3220 7 -7 1 71.47 1.60 1.3199 7 7 1 71.90 1.04 1.3131 -10 2 3 73.25 1.73 1.2923 -11 3 2 73.27 2.48 1.2920 -11 -3 2 74.39 1.07 1.2753 -2 -6 4 75.98 1.18 1.2525 -11 1 3 76.84 1.01 1.2406 -10 6 0 78.61 1.27 1.2170 -8 -4 4 78.65 2.16 1.2165 -8 4 4 79.26 1.29 1.2086 -5 9 1 79.40 1.00 1.2069 -3 -9 2 79.45 1.09 1.2063 -9 -3 4 79.47 1.05 1.2060 -9 3 4 79.85 2.18 1.2012 -10 0 4 80.29 1.10 1.1958 4 -6 4 80.37 1.03 1.1947 -1 -7 4 80.52 1.51 1.1929 -1 7 4 80.92 1.02 1.1880 -7 -7 3 85.55 1.45 1.1351 8 4 4 86.21 1.10 1.1281 9 7 2 86.77 1.17 1.1223 6 6 4 87.45 1.16 1.1153 -2 0 6 ================================================================================ XPOW Copyright 1993 Bob Downs, Ranjini Swaminathan and Kurt Bartelmehs For reference, see Downs et al. (1993) American Mineralogist 78, 1104-1107.